ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate

C23H18N6O2 — CID 2817460

IUPACethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn2c1C
InChIInChI=1S/C23H18N6O2/c1-3-31-23(30)19-14(2)29-22(27-24-19)18-17(15-10-6-4-7-11-15)20(25-26-21(18)28-29)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyCCOXRLSFSZKNEI-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.89
Rot. Bonds4

About ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate

ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate (PubChem CID 2817460) has the molecular formula C23H18N6O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate
PubChem CID2817460
Molecular FormulaC23H18N6O2
Molecular Weight410.44 g/mol
Exact Mass410.15
IUPAC Nameethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate
SMILESCCOC(=O)c1nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn2c1C
InChIInChI=1S/C23H18N6O2/c1-3-31-23(30)19-14(2)29-22(27-24-19)18-17(15-10-6-4-7-11-15)20(25-26-21(18)28-29)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3
InChIKeyCCOXRLSFSZKNEI-UHFFFAOYSA-N
XLogP3.89
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate?
The IUPAC name of ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate (CID 2817460) is ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate is CCOC(=O)c1nnc2c3c(-c4ccccc4)c(-c4ccccc4)nnc3nn2c1C.
What is the InChIKey of ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate?
The InChIKey is CCOXRLSFSZKNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O2/c1-3-31-23(30)19-14(2)29-22(27-24-19)18-17(15-10-6-4-7-11-15)20(25-26-21(18)28-29)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate?
ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate has a molecular weight of 410.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-12,13-diphenyl-3,4,7,8,10,11-hexazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-5-carboxylate is sourced from PubChem (CID 2817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).